diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Names and Identifiers

Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC)cc1

Standard InChI: InChI=1S/C21H27NO5/c1-6-25-16-11-9-15(10-12-16)19-17(20(23)26-7-2)13(4)22-14(5)18(19)21(24)27-8-3/h9-12,19,22H,6-8H2,1-5H3

Standard InChI Key: BNVMNGNFUZRRBN-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA2063818
Diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Associated Targets(Human)

CACNA1C Tclin Voltage-gated L-type calcium channel (709 Activities)

Discover Target: CACNA1C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

IMA1 Oligo-1,6-glucosidase (218 Activities)

Discover Target: IMA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

3T3 (57 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 373.45	Molecular Weight (Monoisotopic): 373.1889	AlogP: 3.45	#Rotatable Bonds: 7
Polar Surface Area: 73.86	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.79	CX LogD: 2.79
Aromatic Rings: 1	Heavy Atoms: 27	QED Weighted: 0.74	Np Likeness Score: -0.62

References

1. Visentin S, Ermondi G, Medana C, Pedemonte N, Galietta L, Caron G.. (2012) Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators., 55 [PMID:22889557] [10.1016/j.ejmech.2012.07.017]
2. Niaz H, Kashtoh H, Khan JA, Khan A, Wahab AT, Alam MT, Khan KM, Perveen S, Choudhary MI.. (2015) Synthesis of diethyl 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates as a new series of inhibitors against yeast α-glucosidase., 95 [PMID:25817770] [10.1016/j.ejmech.2015.03.018]

Source

Source(1):

Scientific Literature